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Updated: May 5, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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PYSEQM 2.0:在图形处理单元上进行加速的半经验激发状态计算.

Vishikh Athavale1, Nikita Fedik1, William Colglazier1,2

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Journal of chemical theory and computation
|September 25, 2025
PubMed
概括

研究人员使用PYSEQM 2.0.0.开发了新的计算方法来计算大型分子中的电子激发状态,使用PYSEQM 2.0.0. 这使得光化学和材料科学应用的模拟速度更快.

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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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